8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 521778
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12n(ncc1CNC(=O)C1Cc3c(OC1)c(OC)ccc3)cccn2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-15-5-2-4-12-8-13(11-25-16(12)15)18(23)20-9-14-10-21-22-7-3-6-19-17(14)22/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)
• InChIKey: SFALOOPWPFCHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3419272
• LogD (pH = 7.4): 1.3419455
• Log P: 1.3419458
• 摩尔折射率: 102.028 cm^3
• 极化性: 34.882423 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.21
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4